3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

C22H20F3N5O — CID 52953373

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4cc(F)c(F)c(F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H20F3N5O/c23-17-8-14(9-18(24)20(17)25)19-10-15-12-30(22(31)29-21(15)28-19)16-4-2-13(3-5-16)11-27-7-1-6-26/h2-5,8-10,12,27H,1,6-7,11,26H2,(H,28,29,31)
InChIKeyNSYQEQJLDCSDPZ-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.24
Rot. Bonds7

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 52953373) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID52953373
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(-c4cc(F)c(F)c(F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H20F3N5O/c23-17-8-14(9-18(24)20(17)25)19-10-15-12-30(22(31)29-21(15)28-19)16-4-2-13(3-5-16)11-27-7-1-6-26/h2-5,8-10,12,27H,1,6-7,11,26H2,(H,28,29,31)
InChIKeyNSYQEQJLDCSDPZ-UHFFFAOYSA-N
XLogP3.24
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 52953373) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(-c4cc(F)c(F)c(F)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is NSYQEQJLDCSDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-17-8-14(9-18(24)20(17)25)19-10-15-12-30(22(31)29-21(15)28-19)16-4-2-13(3-5-16)11-27-7-1-6-26/h2-5,8-10,12,27H,1,6-7,11,26H2,(H,28,29,31).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 427.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(3,4,5-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 52953373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).